<spin_simulation>
	<version>2</version>
	<name>L-Arginine</name>
	<ID>bmse000899</ID>
	<SRC name="BMRB" ID="bmse000899"></SRC>
	<InChI>InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="142-49-4"></db_link>
		<db_link DBname="CAS Registry" Accession_code="7004-12-8"></db_link>
		<db_link DBname="CAS Registry" Accession_code="74-79-3"></db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_bmse000899.mol</mol_file_path>
	<experimental_spectrum>
		<type>Bruker</type>
		<root_folder>./1H/</root_folder>
	</experimental_spectrum>
	<field_strength>600.13</field_strength>
	<field_strength_applied_flag>1</field_strength_applied_flag>
	<num_simulation_points>32768</num_simulation_points>
	<num_simulation_points_applied_flag>1</num_simulation_points_applied_flag>
	<path_2D_image>./bmse000899_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.01629</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>LT</note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>1</lw>
		<peak_shape_coefficients>
			<lorentzian>0.8</lorentzian>
			<gaussian>0.2</gaussian>
		</peak_shape_coefficients>
		<water_region>
			<min_ppm>4.6</min_ppm>
			<max_ppm>5</max_ppm>
			<remove_flag>1</remove_flag>
		</water_region>
		<DSS_region>
			<min_ppm>-0.1</min_ppm>
			<max_ppm>0.1</max_ppm>
			<remove_flag>1</remove_flag>
		</DSS_region>
		<additional_coupling_constants>
		</additional_coupling_constants>
		<spin_names>
			<spin index="1" name="13"></spin>
			<spin index="2" name="14"></spin>
			<spin index="3" name="15"></spin>
			<spin index="4" name="16"></spin>
			<spin index="5" name="17"></spin>
			<spin index="6" name="18"></spin>
			<spin index="7" name="19"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="1.71853"></cs>
			<cs index="2" ppm="1.64654"></cs>
			<cs index="3" ppm="1.90555"></cs>
			<cs index="4" ppm="1.92018"></cs>
			<cs index="5" ppm="3.23445"></cs>
			<cs index="6" ppm="3.23446"></cs>
			<cs index="7" ppm="3.76316"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-11.0648141"></coupling>
			<coupling from_index="1" to_index="3" value="7.3815784"></coupling>
			<coupling from_index="1" to_index="4" value="10.5192190"></coupling>
			<coupling from_index="1" to_index="5" value="6.6974079"></coupling>
			<coupling from_index="1" to_index="6" value="6.7732875"></coupling>
			<coupling from_index="2" to_index="3" value="7.7474168"></coupling>
			<coupling from_index="2" to_index="4" value="5.3160120"></coupling>
			<coupling from_index="2" to_index="5" value="7.2426372"></coupling>
			<coupling from_index="2" to_index="6" value="7.2982285"></coupling>
			<coupling from_index="3" to_index="4" value="-9.5039701"></coupling>
			<coupling from_index="3" to_index="7" value="5.8685141"></coupling>
			<coupling from_index="4" to_index="7" value="6.0446599"></coupling>
			<coupling from_index="5" to_index="6" value="-0.2925476"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>
